Epicubebol methyl ether
| Internal ID | 1feb11ea-8f0e-47bd-8923-80750614e977 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,5R,6R,7S,10R)-4-methoxy-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O/c1-10(2)12-7-6-11(3)16-9-8-15(4,17-5)14(16)13(12)16/h10-14H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-/m1/s1 |
| InChI Key | KGDMYCGPRNMUSW-ZTYXSZCMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H28O |
| Molecular Weight | 236.39 g/mol |
| Exact Mass | 236.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEBI:69077 |
| Q27137417 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8309 | 83.09% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4732 | 47.32% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8466 | 84.66% |
| P-glycoprotein inhibitior | - | 0.8893 | 88.93% |
| P-glycoprotein substrate | - | 0.7659 | 76.59% |
| CYP3A4 substrate | + | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.6910 | 69.10% |
| CYP3A4 inhibition | - | 0.9053 | 90.53% |
| CYP2C9 inhibition | - | 0.6527 | 65.27% |
| CYP2C19 inhibition | - | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.7862 | 78.62% |
| CYP2C8 inhibition | - | 0.9208 | 92.08% |
| CYP inhibitory promiscuity | - | 0.9226 | 92.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8520 | 85.20% |
| Carcinogenicity (trinary) | Non-required | 0.6038 | 60.38% |
| Eye corrosion | - | 0.9397 | 93.97% |
| Eye irritation | - | 0.5660 | 56.60% |
| Skin irritation | - | 0.5506 | 55.06% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.7391 | 73.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | + | 0.4810 | 48.10% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.7665 | 76.65% |
| Estrogen receptor binding | - | 0.5618 | 56.18% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | - | 0.5293 | 52.93% |
| Aromatase binding | - | 0.5977 | 59.77% |
| PPAR gamma | - | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.6652 | 66.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9163 | 91.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 97.59% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.61% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.23% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.33% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.51% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.65% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.75% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.28% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.11% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.16% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.98% | 99.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.67% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.58% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.00% | 98.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 70698107 |
| NPASS | NPC220280 |
| LOTUS | LTS0132056 |
| wikiData | Q27137417 |